5-氨基-2-溴苯腈 | 72115-09-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-氨基-2-溴苯腈
• 中文别名: 2-溴-5-氨基苯氰
• 英文名称: 5-amino-2-bromobenzonitrile
• CAS: 72115-09-4
• 化学式: C₇H₅BrN₂
• 分子量: 197.034
• InChiKey: VAWTVSTXVGCVJW-UHFFFAOYSA-N

物化性质

• 沸点：
  339.4±27.0 °C(Predicted)
• 密度：
  1.68±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Amino-2-bromobenzonitrile
Synonyms: 4-Bromo-3-cyanoaniline

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Amino-2-bromobenzonitrile
CAS number: 72115-09-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5BrN2
Molecular weight: 197.0

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氨基-2-溴苯腈 在 氢溴酸 、 caesium carbonate 、 copper(I) bromide 、 copper(ll) bromide 、 sodium nitrite 作用下， 以 水 、 甲苯 、 乙腈 为溶剂， 反应 2.5h， 生成 5-溴-2-异丁基苯甲腈
  参考文献：
  名称：

  EP3581561

  摘要：

  公开号：
• 作为产物：
  描述：

  2-溴-5-硝基苯甲腈 在 二氯二茂钛 、 异丙醇 作用下， 以 水 为溶剂， 以99%的产率得到5-氨基-2-溴苯腈
  参考文献：
  名称：

  用于光催化化学选择性氢转移还原的氮化碳单点 Ti 活性中心的原位构建

  摘要：

  在这项工作中，我们报告了在硝基芳烃的一锅化学选择性氢转移还原和使用 Cp 2 TiCl 2和富含-OH 的多米诺型反应的光催化过程中，在氮化碳表面上原位构建单点 Ti 活性中心氮化碳（OHCN）作为预催化剂。由于硝基的选择性吸附和单点Ti活性种促进光生电荷转移和Ti 3+的形成，该体系可以实现对含有各种取代基，特别是敏感取代基（C=C、C≡C、C=O、C=N、C≡N、C-X（X为卤素））等的硝基芳烃的高效化学选择性还原。 ). 硝基芳烃的化学选择性还原和芳醇的氧化这两个过程通过光催化耦合形成一个完整的光催化循环，从而可以同时生成两种高附加值的产品，即芳香胺和芳香醛。更有价值的产品如亚胺是通过将硝基部分还原为-NH 2获得的在可以在多米诺式过程中发生反应的芳香醇的存在下。这项工作指导了非贵金属单中心光催化剂的原位制备，并为硝基芳烃光催化合成有价值的有机化合物提供了策略。

  DOI：

  10.1021/acs.chemmater.2c02993

文献信息

• HETEROCYCLIC ANTIVIRAL COMPOUNDS
  申请人：Chin Elbert

  公开号：US20100297073A1

  公开（公告）日：2010-11-25

  Compounds having the formula I wherein wherein R 1 , R 2 , R 3b , R 4a , R 4b , R 4c and as defined herein are Hepatitis C virus NS5b polymerase inhibitors. Also disclosed are compositions and methods for treating an HCV infection and inhibiting HCV replication.

  具有公式I的化合物，其中R1、R2、R3b、R4a、R4b、R4c如本文所述定义，是丙型肝炎病毒NS5b聚合酶抑制剂。同时公开了用于治疗HCV感染和抑制HCV复制的组合物和方法。
• [EN] PROCESS FOR PREPARING SUBSTITUTED ISOXAZOLINE COMPOUNDS AND THEIR PRECURSORS<br/>[FR] PROCÉDÉ DE PRÉPARATION DE COMPOSÉS ISOXAZOLINE SUBSTITUÉS ET DE LEURS PRÉCURSEURS
  申请人：BASF SE

  公开号：WO2010125130A1

  公开（公告）日：2010-11-04

  Process for preparing substituted isoxazoline compounds and their precursors The present invention relates to a new method of preparing halogenated styrene compounds of Formula (VIII), which are precursors in the process of synthesis of substituted isoxazoline compounds of Formula (I), wherein R1 to R5, R8 and R9 are described as in the description. The present invention relates further to the synthesis of compounds of formula (I) starting from acetophenones. The desired styrenes of formula are prepared from the appropriate substituted acetophenone. Asides bromo anilines react with formoxime. Obtained oximes undergo a cycloaddition with the styrenes and give isoxazolines. Compounds of formula (I) can then be prepared in a palladium catalyzed carbonylative ami- nation reaction of the isoxazolines.

  制备取代异恶唑啉化合物及其前体的工艺 本发明涉及一种制备公式(VIII)中卤代苯乙烯化合物的新方法，该卤代苯乙烯化合物是合成公式(I)中取代异恶唑啉化合物的前体，其中R1至R5、R8和R9如说明中所述。本发明进一步涉及从 acetophenones 开始合成公式(I)化合物的过程。所需的公式苯乙烯由相应的取代 acetophenone 制备。除此之外，溴苯胺与甲氧基胺反应。获得的肟与苯乙烯进行环加成并给出异恶唑啉。然后，可以在钯催化的羰基化胺化反应中制备公式(I)的化合物。
• CHEMICAL COMPOUNDS
  申请人：Antabio SAS

  公开号：EP3431474A1

  公开（公告）日：2019-01-23

  The invention relates to a compound which is a thiazole derivative of Formula (I), or a pharmaceutically acceptable salt thereof, wherein R1, R2, R3, R4, R5, R6, R7, Ⓐ, Z, L, X, m, n and p are as defined herein. The compounds are useful in the treatment and prevention of bacterial infection.

  这项发明涉及一种化合物，该化合物是式（I）的噻唑衍生物，或其药用可接受的盐， 其中R1、R2、R3、R4、R5、R6、R7、Ⓐ、Z、L、X、m、n和p的定义如本文所述。这些化合物在治疗和预防细菌感染方面是有用的。
• Novel bicyclic sulfonamide derivatives which are L-CPT1 inhibitors
  申请人：Ackermann Jean

  公开号：US20070191603A1

  公开（公告）日：2007-08-16

  The invention is concerned with novel heterobicyclic derivatives of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , V, W, X and Y are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit L-CPT1 and can be used as medicaments.

  这项发明涉及公式（I）的新异双环衍生物，其中R1、R2、R3、R4、R5、R6、V、W、X和Y的定义如描述和索赔中所述，以及其生理上可接受的盐和酯。这些化合物抑制L-CPT1，可用作药物。
• [EN] POLYCYCLIC ESTROGEN RECEPTOR MODULATORS AND USES THEREOF<br/>[FR] MODULATEURS DES RÉCEPTEURS DES ŒSTROGÈNES POLYCYCLIQUES ET LEURS UTILISATIONS
  申请人：SERAGON PHARMACEUTICALS INC

  公开号：WO2014151899A1

  公开（公告）日：2014-09-25

  Described herein are compounds that are estrogen receptor modulators. Also described are pharmaceutical compositions and medicaments that include the compounds described herein, as well as methods of using such estrogen receptor modulators, alone and in combination with other compounds, for treating diseases or conditions that are mediated or dependent upon estrogen receptors.

  本文描述了一些雌激素受体调节剂化合物。还描述了包括本文描述的化合物在内的药物组合物和药物，以及使用这些雌激素受体调节剂单独或与其他化合物结合治疗依赖于雌激素受体介导或依赖的疾病或症状的方法。